[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

C32H41N5O8 — CID 155587056

About [5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (PubChem CID 155587056) has the molecular formula C32H41N5O8 and a molecular weight of 623.71 g/mol. Its IUPAC name is [5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

Molecular Properties

• Compound Name: [5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• PubChem CID: 155587056
• Molecular Formula: C32H41N5O8
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.30
• IUPAC Name: [5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• SMILES: CC(C)(C)OC(=O)CCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c2nccn12
• InChI: InChI=1S/C32H41N5O8/c1-30(2,3)43-24(38)17-15-22-14-16-23(25-33-18-19-37(22)25)42-26(39)20-10-12-21(13-11-20)34-27(35-28(40)44-31(4,5)6)36-29(41)45-32(7,8)9/h10-14,16,18-19H,15,17H2,1-9H3,(H2,34,35,36,40,41)
• InChIKey: PLJBIWRLURNFNY-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 158.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The IUPAC name of [5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (CID 155587056) is [5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

What is the SMILES notation for [5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The canonical SMILES for [5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is CC(C)(C)OC(=O)CCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c2nccn12.

What is the InChIKey of [5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The InChIKey is PLJBIWRLURNFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O8/c1-30(2,3)43-24(38)17-15-22-14-16-23(25-33-18-19-37(22)25)42-26(39)20-10-12-21(13-11-20)34-27(35-28(40)44-31(4,5)6)36-29(41)45-32(7,8)9/h10-14,16,18-19H,15,17H2,1-9H3,(H2,34,35,36,40,41).

What are the key properties of [5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate has a molecular weight of 623.71 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is sourced from PubChem (CID 155587056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).